1-cyclopentyl-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 440315
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCc1ccc(cc1)OC)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C26H33N3O4/c1-33-21-11-9-19(10-12-21)13-14-27-25(31)22-17-29(20-7-3-4-8-20)18-23(24(22)30)26(32)28-15-5-2-6-16-28/h9-12,17-18,20H,2-8,13-16H2,1H3,(H,27,31)
• InChIKey: NIGYERYDGGSHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.282329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.948959
• LogD (pH = 7.4): 2.9489598
• Log P: 2.9489598
• 摩尔折射率: 127.7802 cm^3
• 极化性: 48.798252 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -6.42
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6